methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C25H35N3O5 — CID 163222215

IUPACmethyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCC1(CC)CC(=O)N(C2CCCc3ccc(C(=O)OC)cc32)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C25H35N3O5/c1-7-25(8-2)15-20(29)28(22(27-25)26-23(31)33-24(3,4)5)19-11-9-10-16-12-13-17(14-18(16)19)21(30)32-6/h12-14,19H,7-11,15H2,1-6H3,(H,26,27,31)
InChIKeySTBJPOLEOFIOIN-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds4

About methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 163222215) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID163222215
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Namemethyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCC1(CC)CC(=O)N(C2CCCc3ccc(C(=O)OC)cc32)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C25H35N3O5/c1-7-25(8-2)15-20(29)28(22(27-25)26-23(31)33-24(3,4)5)19-11-9-10-16-12-13-17(14-18(16)19)21(30)32-6/h12-14,19H,7-11,15H2,1-6H3,(H,26,27,31)
InChIKeySTBJPOLEOFIOIN-UHFFFAOYSA-N
XLogP4.52
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 163222579
tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 168919496
(3R,4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(methoxymethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tert-butyl N-[4,4-diethyl-1-[(3R,4R)-6-[[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3-(methoxymethyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 167705837
chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 165440362
methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate
CID 170266628
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505713
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride
CID 158694332
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate
CID 177164736
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
CID 176856872

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 163222215) is methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCC1(CC)CC(=O)N(C2CCCc3ccc(C(=O)OC)cc32)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is STBJPOLEOFIOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-7-25(8-2)15-20(29)28(22(27-25)26-23(31)33-24(3,4)5)19-11-9-10-16-12-13-17(14-18(16)19)21(30)32-6/h12-14,19H,7-11,15H2,1-6H3,(H,26,27,31).
What are the key properties of methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 163222215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).